# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.518121123313904*${_u_distance} variable latticeconst_converted equal 3.518121123313904*1 lattice fcc ${latticeconst_converted} lattice fcc 3.5181211233139 Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.1812 35.1812 35.1812) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0305109 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43544.4051709683 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*1*${_u_distance}) variable V0_metal equal 43544.4051709683/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43544.4051709683*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43544.4051709683 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17390.503 -17390.503 -17542.035 -17542.035 293.15 293.15 43544.405 43544.405 3717.0104 3717.0104 1000 -17233.133 -17233.133 -17385.042 -17385.042 293.87827 293.87827 43824.501 43824.501 2530.1365 2530.1365 Loop time of 79.5462 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.096 hours/ns, 12.571 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.838 | 78.838 | 78.838 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16709 | 0.16709 | 0.16709 | 0.0 | 0.21 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.5183 | 0.5183 | 0.5183 | 0.0 | 0.65 Other | | 0.02307 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17233.133 -17233.133 -17385.042 -17385.042 293.87827 293.87827 43824.501 43824.501 2530.1365 2530.1365 2000 -17241.646 -17241.646 -17389.814 -17389.814 286.64163 286.64163 43878.22 43878.22 29.157509 29.157509 Loop time of 84.6333 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.509 hours/ns, 11.816 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.059 | 84.059 | 84.059 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19167 | 0.19167 | 0.19167 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.31945 | 0.31945 | 0.31945 | 0.0 | 0.38 Other | | 0.06327 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33352e+06 ave 1.33352e+06 max 1.33352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333522 Ave neighs/atom = 333.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17241.646 -17241.646 -17389.814 -17389.814 286.64163 286.64163 43878.22 43878.22 29.157509 29.157509 3000 -17241.318 -17241.318 -17391.284 -17391.284 290.11899 290.11899 43899.029 43899.029 -910.97143 -910.97143 Loop time of 92.1399 on 1 procs for 1000 steps with 4000 atoms Performance: 0.938 ns/day, 25.594 hours/ns, 10.853 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.591 | 91.591 | 91.591 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12741 | 0.12741 | 0.12741 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.3383 | 0.3383 | 0.3383 | 0.0 | 0.37 Other | | 0.08338 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33056e+06 ave 1.33056e+06 max 1.33056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330562 Ave neighs/atom = 332.64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17241.318 -17241.318 -17391.284 -17391.284 290.11899 290.11899 43899.029 43899.029 -910.97143 -910.97143 4000 -17237.75 -17237.75 -17387.651 -17387.651 289.99301 289.99301 43887.026 43887.026 -158.63653 -158.63653 Loop time of 89.917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.977 hours/ns, 11.121 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.152 | 89.152 | 89.152 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19279 | 0.19279 | 0.19279 | 0.0 | 0.21 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.50856 | 0.50856 | 0.50856 | 0.0 | 0.57 Other | | 0.06353 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32855e+06 ave 1.32855e+06 max 1.32855e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328548 Ave neighs/atom = 332.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17237.75 -17237.75 -17387.651 -17387.651 289.99301 289.99301 43887.026 43887.026 -158.63653 -158.63653 5000 -17242.891 -17242.891 -17393.722 -17393.722 291.7925 291.7925 43862.832 43862.832 445.60455 445.60455 Loop time of 88.3793 on 1 procs for 1000 steps with 4000 atoms Performance: 0.978 ns/day, 24.550 hours/ns, 11.315 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.569 | 87.569 | 87.569 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22769 | 0.22769 | 0.22769 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49951 | 0.49951 | 0.49951 | 0.0 | 0.57 Other | | 0.0831 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33055e+06 ave 1.33055e+06 max 1.33055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330552 Ave neighs/atom = 332.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.037325253834, Press = 241.717529372602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17242.891 -17242.891 -17393.722 -17393.722 291.7925 291.7925 43862.832 43862.832 445.60455 445.60455 6000 -17238.608 -17238.608 -17389.123 -17389.123 291.18239 291.18239 43846.547 43846.547 1368.8058 1368.8058 Loop time of 87.2852 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.246 hours/ns, 11.457 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.423 | 86.423 | 86.423 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19404 | 0.19404 | 0.19404 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.58496 | 0.58496 | 0.58496 | 0.0 | 0.67 Other | | 0.08334 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33058e+06 ave 1.33058e+06 max 1.33058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330582 Ave neighs/atom = 332.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.662095957332, Press = 11.225987610668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17238.608 -17238.608 -17389.123 -17389.123 291.18239 291.18239 43846.547 43846.547 1368.8058 1368.8058 7000 -17243.381 -17243.381 -17391.483 -17391.483 286.51279 286.51279 43872.321 43872.321 58.535245 58.535245 Loop time of 84.1575 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.377 hours/ns, 11.882 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.567 | 83.567 | 83.567 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18845 | 0.18845 | 0.18845 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3486 | 0.3486 | 0.3486 | 0.0 | 0.41 Other | | 0.05309 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33192e+06 ave 1.33192e+06 max 1.33192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331916 Ave neighs/atom = 332.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.009686346539, Press = -9.88870572880322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17243.381 -17243.381 -17391.483 -17391.483 286.51279 286.51279 43872.321 43872.321 58.535245 58.535245 8000 -17239.238 -17239.238 -17388.433 -17388.433 288.62877 288.62877 43921.437 43921.437 -1669.6354 -1669.6354 Loop time of 82.0731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.053 ns/day, 22.798 hours/ns, 12.184 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.539 | 81.539 | 81.539 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12748 | 0.12748 | 0.12748 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38344 | 0.38344 | 0.38344 | 0.0 | 0.47 Other | | 0.02303 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33111e+06 ave 1.33111e+06 max 1.33111e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331106 Ave neighs/atom = 332.776 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.767086103224, Press = -12.4734334460068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17239.238 -17239.238 -17388.433 -17388.433 288.62877 288.62877 43921.437 43921.437 -1669.6354 -1669.6354 9000 -17241.836 -17241.836 -17395.311 -17395.311 296.90763 296.90763 43954.762 43954.762 -3094.1454 -3094.1454 Loop time of 80.5822 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.384 hours/ns, 12.410 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.926 | 79.926 | 79.926 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18785 | 0.18785 | 0.18785 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40511 | 0.40511 | 0.40511 | 0.0 | 0.50 Other | | 0.06326 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32842e+06 ave 1.32842e+06 max 1.32842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328424 Ave neighs/atom = 332.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110849920508, Press = 3.39968821229136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17241.836 -17241.836 -17395.311 -17395.311 296.90763 296.90763 43954.762 43954.762 -3094.1454 -3094.1454 10000 -17238.566 -17238.566 -17390.625 -17390.625 294.16965 294.16965 43895.746 43895.746 -618.11843 -618.11843 Loop time of 85.0534 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.626 hours/ns, 11.757 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.445 | 84.445 | 84.445 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11955 | 0.11955 | 0.11955 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42512 | 0.42512 | 0.42512 | 0.0 | 0.50 Other | | 0.06339 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32605e+06 ave 1.32605e+06 max 1.32605e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326046 Ave neighs/atom = 331.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.214313350489, Press = 10.0932905494261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17238.566 -17238.566 -17390.625 -17390.625 294.16965 294.16965 43895.746 43895.746 -618.11843 -618.11843 11000 -17238.405 -17238.405 -17391.603 -17391.603 296.37063 296.37063 43859.194 43859.194 840.24345 840.24345 Loop time of 91.6241 on 1 procs for 1000 steps with 4000 atoms Performance: 0.943 ns/day, 25.451 hours/ns, 10.914 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.801 | 90.801 | 90.801 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24899 | 0.24899 | 0.24899 | 0.0 | 0.27 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.55044 | 0.55044 | 0.55044 | 0.0 | 0.60 Other | | 0.0235 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32953e+06 ave 1.32953e+06 max 1.32953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329528 Ave neighs/atom = 332.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.115503860493, Press = 3.82842263839537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17238.405 -17238.405 -17391.603 -17391.603 296.37063 296.37063 43859.194 43859.194 840.24345 840.24345 12000 -17237.472 -17237.472 -17393.043 -17393.043 300.96371 300.96371 43873.81 43873.81 102.01102 102.01102 Loop time of 90.0908 on 1 procs for 1000 steps with 4000 atoms Performance: 0.959 ns/day, 25.025 hours/ns, 11.100 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.471 | 89.471 | 89.471 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12938 | 0.12938 | 0.12938 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38676 | 0.38676 | 0.38676 | 0.0 | 0.43 Other | | 0.1034 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33098e+06 ave 1.33098e+06 max 1.33098e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330980 Ave neighs/atom = 332.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.37526050791, Press = -0.825939618083065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17237.472 -17237.472 -17393.043 -17393.043 300.96371 300.96371 43873.81 43873.81 102.01102 102.01102 13000 -17237.356 -17237.356 -17390.473 -17390.473 296.21493 296.21493 43898.252 43898.252 -782.15415 -782.15415 Loop time of 91.821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.941 ns/day, 25.506 hours/ns, 10.891 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.262 | 91.262 | 91.262 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14858 | 0.14858 | 0.14858 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36657 | 0.36657 | 0.36657 | 0.0 | 0.40 Other | | 0.04371 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32983e+06 ave 1.32983e+06 max 1.32983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329830 Ave neighs/atom = 332.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.40856105484, Press = -10.1180298095276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17237.356 -17237.356 -17390.473 -17390.473 296.21493 296.21493 43898.252 43898.252 -782.15415 -782.15415 14000 -17237.749 -17237.749 -17389.492 -17389.492 293.55741 293.55741 43953.491 43953.491 -2796.8928 -2796.8928 Loop time of 97.5431 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.095 hours/ns, 10.252 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.672 | 96.672 | 96.672 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20096 | 0.20096 | 0.20096 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55689 | 0.55689 | 0.55689 | 0.0 | 0.57 Other | | 0.1136 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32869e+06 ave 1.32869e+06 max 1.32869e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328686 Ave neighs/atom = 332.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.362599452318, Press = -2.13623138203305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17237.749 -17237.749 -17389.492 -17389.492 293.55741 293.55741 43953.491 43953.491 -2796.8928 -2796.8928 15000 -17237.095 -17237.095 -17387.212 -17387.212 290.4122 290.4122 43894.154 43894.154 -542.87211 -542.87211 Loop time of 103.161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.838 ns/day, 28.656 hours/ns, 9.694 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.22 | 102.22 | 102.22 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1689 | 0.1689 | 0.1689 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.62245 | 0.62245 | 0.62245 | 0.0 | 0.60 Other | | 0.151 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32749e+06 ave 1.32749e+06 max 1.32749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327488 Ave neighs/atom = 331.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.321286885976, Press = 2.38930330643794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17237.095 -17237.095 -17387.212 -17387.212 290.4122 290.4122 43894.154 43894.154 -542.87211 -542.87211 16000 -17238.933 -17238.933 -17392.021 -17392.021 296.15823 296.15823 43896.821 43896.821 -841.54108 -841.54108 Loop time of 104.492 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.025 hours/ns, 9.570 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.59 | 103.59 | 103.59 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29902 | 0.29902 | 0.29902 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49755 | 0.49755 | 0.49755 | 0.0 | 0.48 Other | | 0.1035 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32917e+06 ave 1.32917e+06 max 1.32917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329172 Ave neighs/atom = 332.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.530989732064, Press = 1.18177503892961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17238.933 -17238.933 -17392.021 -17392.021 296.15823 296.15823 43896.821 43896.821 -841.54108 -841.54108 17000 -17239.131 -17239.131 -17391.061 -17391.061 293.91869 293.91869 43889.295 43889.295 -391.14539 -391.14539 Loop time of 105.167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.213 hours/ns, 9.509 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.34 | 104.34 | 104.34 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19821 | 0.19821 | 0.19821 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55551 | 0.55551 | 0.55551 | 0.0 | 0.53 Other | | 0.07348 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32857e+06 ave 1.32857e+06 max 1.32857e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328574 Ave neighs/atom = 332.144 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.588709536277, Press = 2.568672098963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17239.131 -17239.131 -17391.061 -17391.061 293.91869 293.91869 43889.295 43889.295 -391.14539 -391.14539 18000 -17239.962 -17239.962 -17392.046 -17392.046 294.21832 294.21832 43855.251 43855.251 891.80055 891.80055 Loop time of 103.712 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.809 hours/ns, 9.642 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.13 | 103.13 | 103.13 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13854 | 0.13854 | 0.13854 | 0.0 | 0.13 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38656 | 0.38656 | 0.38656 | 0.0 | 0.37 Other | | 0.0533 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33008e+06 ave 1.33008e+06 max 1.33008e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330082 Ave neighs/atom = 332.521 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.595747399971, Press = 4.28450199753393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17239.962 -17239.962 -17392.046 -17392.046 294.21832 294.21832 43855.251 43855.251 891.80055 891.80055 19000 -17238.668 -17238.668 -17389.875 -17389.875 292.51875 292.51875 43809.99 43809.99 2660.1344 2660.1344 Loop time of 105.042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.178 hours/ns, 9.520 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.13 | 104.13 | 104.13 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23905 | 0.23905 | 0.23905 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.53646 | 0.53646 | 0.53646 | 0.0 | 0.51 Other | | 0.1335 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33112e+06 ave 1.33112e+06 max 1.33112e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331120 Ave neighs/atom = 332.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.541195234013, Press = 1.68048729052267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17238.668 -17238.668 -17389.875 -17389.875 292.51875 292.51875 43809.99 43809.99 2660.1344 2660.1344 20000 -17245.988 -17245.988 -17393.749 -17393.749 285.85445 285.85445 43841.551 43841.551 1206.3494 1206.3494 Loop time of 100.905 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.029 hours/ns, 9.910 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.93 | 99.93 | 99.93 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35512 | 0.35512 | 0.35512 | 0.0 | 0.35 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.57611 | 0.57611 | 0.57611 | 0.0 | 0.57 Other | | 0.04349 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33401e+06 ave 1.33401e+06 max 1.33401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1334014 Ave neighs/atom = 333.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.452560822594, Press = -1.74736029159655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17245.988 -17245.988 -17393.749 -17393.749 285.85445 285.85445 43841.551 43841.551 1206.3494 1206.3494 21000 -17236.795 -17236.795 -17391.015 -17391.015 298.34881 298.34881 43875.56 43875.56 160.7287 160.7287 Loop time of 100.477 on 1 procs for 1000 steps with 4000 atoms Performance: 0.860 ns/day, 27.910 hours/ns, 9.953 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.725 | 99.725 | 99.725 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17859 | 0.17859 | 0.17859 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46921 | 0.46921 | 0.46921 | 0.0 | 0.47 Other | | 0.1037 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33169e+06 ave 1.33169e+06 max 1.33169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331686 Ave neighs/atom = 332.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.391228524654, Press = -1.18053126805451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17236.795 -17236.795 -17391.015 -17391.015 298.34881 298.34881 43875.56 43875.56 160.7287 160.7287 22000 -17240.716 -17240.716 -17393.731 -17393.731 296.01751 296.01751 43900.101 43900.101 -911.61136 -911.61136 Loop time of 100.598 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.944 hours/ns, 9.941 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.801 | 99.801 | 99.801 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14803 | 0.14803 | 0.14803 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.58559 | 0.58559 | 0.58559 | 0.0 | 0.58 Other | | 0.06337 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32978e+06 ave 1.32978e+06 max 1.32978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329776 Ave neighs/atom = 332.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.434431826518, Press = -1.50511706547209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17240.716 -17240.716 -17393.731 -17393.731 296.01751 296.01751 43900.101 43900.101 -911.61136 -911.61136 23000 -17243.982 -17243.982 -17394.112 -17394.112 290.43596 290.43596 43922.247 43922.247 -1884.5784 -1884.5784 Loop time of 97.8581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.883 ns/day, 27.183 hours/ns, 10.219 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.861 | 96.861 | 96.861 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23531 | 0.23531 | 0.23531 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.67822 | 0.67822 | 0.67822 | 0.0 | 0.69 Other | | 0.08366 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3289e+06 ave 1.3289e+06 max 1.3289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328900 Ave neighs/atom = 332.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.457290868326, Press = 0.429833323620826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17243.982 -17243.982 -17394.112 -17394.112 290.43596 290.43596 43922.247 43922.247 -1884.5784 -1884.5784 24000 -17237.006 -17237.006 -17388.169 -17388.169 292.43481 292.43481 43885.393 43885.393 -171.72081 -171.72081 Loop time of 96.8094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.891 hours/ns, 10.330 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.997 | 95.997 | 95.997 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26861 | 0.26861 | 0.26861 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46065 | 0.46065 | 0.46065 | 0.0 | 0.48 Other | | 0.08333 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32634e+06 ave 1.32634e+06 max 1.32634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326342 Ave neighs/atom = 331.586 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.376651717092, Press = 2.88798594560169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17237.006 -17237.006 -17388.169 -17388.169 292.43481 292.43481 43885.393 43885.393 -171.72081 -171.72081 25000 -17242.603 -17242.603 -17392.638 -17392.638 290.25269 290.25269 43855.895 43855.895 779.05995 779.05995 Loop time of 91.1852 on 1 procs for 1000 steps with 4000 atoms Performance: 0.948 ns/day, 25.329 hours/ns, 10.967 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.508 | 90.508 | 90.508 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14779 | 0.14779 | 0.14779 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48573 | 0.48573 | 0.48573 | 0.0 | 0.53 Other | | 0.0434 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3296e+06 ave 1.3296e+06 max 1.3296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329602 Ave neighs/atom = 332.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.342518332659, Press = 1.51616137638275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17242.603 -17242.603 -17392.638 -17392.638 290.25269 290.25269 43855.895 43855.895 779.05995 779.05995 26000 -17240.538 -17240.538 -17388.479 -17388.479 286.20193 286.20193 43846.554 43846.554 1310.3038 1310.3038 Loop time of 90.2087 on 1 procs for 1000 steps with 4000 atoms Performance: 0.958 ns/day, 25.058 hours/ns, 11.085 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.643 | 89.643 | 89.643 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087844 | 0.087844 | 0.087844 | 0.0 | 0.10 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40427 | 0.40427 | 0.40427 | 0.0 | 0.45 Other | | 0.07333 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33143e+06 ave 1.33143e+06 max 1.33143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331432 Ave neighs/atom = 332.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 43878.0931393924 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0